(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C18H17ClFNO — CID 46858517

IUPAC(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H17ClFNO/c1-12(2)13-3-5-14(6-4-13)18(22)9-10-21-15-7-8-17(20)16(19)11-15/h3-12,21H,1-2H3/b10-9+
InChIKeyZSLRNVQGWZBNNS-MDZDMXLPSA-N
MW317.79 g/mol
LogP5.41
Rot. Bonds5

About (E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 46858517) has the molecular formula C18H17ClFNO and a molecular weight of 317.79 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID46858517
Molecular FormulaC18H17ClFNO
Molecular Weight317.79 g/mol
Exact Mass317.10
IUPAC Name(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)/C=C/Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H17ClFNO/c1-12(2)13-3-5-14(6-4-13)18(22)9-10-21-15-7-8-17(20)16(19)11-15/h3-12,21H,1-2H3/b10-9+
InChIKeyZSLRNVQGWZBNNS-MDZDMXLPSA-N
XLogP5.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.79
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858508
(E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858548
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
(E)-1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858524
(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858523
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
3-chloro-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 121261386
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227
(E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide
CID 9044559
(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 46858517) is (E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(C(=O)/C=C/Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is ZSLRNVQGWZBNNS-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H17ClFNO/c1-12(2)13-3-5-14(6-4-13)18(22)9-10-21-15-7-8-17(20)16(19)11-15/h3-12,21H,1-2H3/b10-9+.
What are the key properties of (E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 317.79 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 46858517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).